MMsINC Database Search


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MMsINC code: MMs03275970

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

Oc1ccccc1/C(=N\N=C(/CC)\c1ccccc1O)/CC

InChI:

InChI=1/C18H20N2O2/c1-3-15(13-9-5-7-11-17(13)21)19-20-16(4-2)14-10-6-8-12-18(14)22/h5-12,21-22H,3-4H2,1-2H3/b19-15-,20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1923 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.78486	SlogP: 4.1112	Reactive groups: 0

Topological Properties
Globularity: 0.184587	Sterimol/B1: 2.07771	Sterimol/B2: 2.55803	Sterimol/B3: 5.37668
Sterimol/B4: 8.71113	Sterimol/L: 13.8092

Surface and Volume Properties
Accessible surface: 559.314	Positive charged surface: 352.185	Negative charged surface: 207.129	Volume: 305
Hydrophobic surface: 434.416	Hydrophilic surface: 124.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.